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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:30:02 UTC

Update Date

2021-09-26 23:15:00 UTC

HMDB ID

HMDB0258235

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Senkyunolide

Description

3-N-Butyl-4,5-dihydrophthalide belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. 3-N-Butyl-4,5-dihydrophthalide is a herbal tasting compound. 3-N-Butyl-4,5-dihydrophthalide is found, on average, in the highest concentration within wild celeries (Apium graveolens) and parsleys (Petroselinum crispum). 3-N-Butyl-4,5-dihydrophthalide has also been detected, but not quantified in, several different foods, such as celeriacs (Apium graveolens var. rapaceum), celery stalks (Apium graveolens var. dulce), dills (Anethum graveolens), and lovages (Levisticum officinale). This could make 3-N-butyl-4,5-dihydrophthalide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-N-Butyl-4,5-dihydrophthalide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Senkyunolide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Senkyunolide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0258235
     RDKit          3D
Senkyunolide
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.5132   -0.0459   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.0774   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.6066    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.1526   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.2875    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.8763    2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -1.6101    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.8486    1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -0.6552    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.5493    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.7340    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    1.6397   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.3035   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.7732   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.9375   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.0279   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.2923   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.3994   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -2.0192   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.4231    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.2739    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.9613   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.6953   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.1165    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.6398    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.8223    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    2.4195   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.8840   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.2223   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -1.7557   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 10  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 02241220522D          

 14 15  0  0  0  0            999 V2000
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258235

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1OC(=O)C2=C1CCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3

> <INCHI_KEY>
ZPIKVDODKLJKIN-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.988173437808186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.0672518699999998

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.490381549958773

> <JCHEM_PKA_STRONGEST_BASIC>
-6.958840846680679

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.547700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-4,5-dihydro-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258235
     RDKit          3D
Senkyunolide
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.5132   -0.0459   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.0774   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.6066    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.1526   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.2875    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.8763    2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -1.6101    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.8486    1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -0.6552    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.5493    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.7340    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    1.6397   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.3035   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.7732   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.9375   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.0279   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.2923   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.3994   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -2.0192   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.4231    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.2739    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.9613   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.6953   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.1165    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.6398    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.8223    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    2.4195   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.8840   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.2223   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -1.7557   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 10  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.841  -7.767   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.173  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0258235
HETATM    1  C1  UNL     1       3.513  -0.046  -1.666  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.220  -1.077  -0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.316  -0.607   0.463  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.963  -0.153  -0.061  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.174   0.287   1.156  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.089  -0.876   2.000  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.975  -1.610   1.435  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.158  -2.849   1.541  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.804  -0.655   0.716  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.237   0.549   0.869  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.094   1.734   0.736  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.948   1.640  -0.494  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.527   0.303  -0.624  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.018  -0.773  -0.076  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.197   0.937  -1.287  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.599  -0.028  -1.907  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.947  -0.292  -2.603  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.170  -1.399  -0.169  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.781  -2.019  -1.077  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.109  -1.423   1.181  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.763   0.274   0.971  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.396  -0.961  -0.540  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.065   0.695  -0.769  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.685   1.116   1.677  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.450   2.640   0.715  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.736   1.822   1.651  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.753   2.419  -0.353  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.347   1.884  -1.412  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.447   0.222  -1.223  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.495  -1.756  -0.208  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   10   24
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0258235
     RDKit          3D
Senkyunolide
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.5132   -0.0459   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.0774   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.6066    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.1526   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.2875    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.8763    2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -1.6101    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.8486    1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -0.6552    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.5493    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.7340    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    1.6397   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.3035   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.7732   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.9375   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.0279   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.2923   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.3994   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -2.0192   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.4231    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.2739    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.9613   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.6953   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.1165    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.6398    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.8223    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    2.4195   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.8840   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.2223   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -1.7557   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 10  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NBPA	MeSH
3-N-Butyl-4,5-dihydrophthalide, (S)-isomer	MeSH
Senkyunolide	MeSH
Sedanenolide	MeSH
Senkyunolide a	MeSH

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one

Traditional Name

3-butyl-4,5-dihydro-3H-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

CCCCC1OC(=O)C2=C1CCC=C2

InChI Identifier

InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3

InChI Key

ZPIKVDODKLJKIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

herbal

Celeriac (FooDB: FOOD00214)

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Herb

Dill (FooDB: FOOD00013)
Parsley (FooDB: FOOD00131)
Lovage (FooDB: FOOD00100)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

sedative (FooDB: )

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.47	ALOGPS
logP	3.07	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	15.49	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.55 m³·mol⁻¹	ChemAxon
Polarizability	21.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	151.59	30932474
DeepCCS	[M-H]-	147.844	30932474
DeepCCS	[M-2H]-	184.855	30932474
DeepCCS	[M+Na]+	160.518	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	149.8	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Senkyunolide	CCCCC1OC(=O)C2=C1CCC=C2	2580.8	Standard polar	33892256
Senkyunolide	CCCCC1OC(=O)C2=C1CCC=C2	1688.4	Standard non polar	33892256
Senkyunolide	CCCCC1OC(=O)C2=C1CCC=C2	1712.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Senkyunolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9800000000-23619f15e65aaf35ec7b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Senkyunolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Senkyunolide 10V, Positive-QTOF	splash10-0006-1900000000-a1158f039671b5997791	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Senkyunolide 20V, Positive-QTOF	splash10-000f-4900000000-b662d4b24ab550bdc49e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Senkyunolide 40V, Positive-QTOF	splash10-0ktf-9200000000-4895b56617eb5732e535	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Senkyunolide 10V, Negative-QTOF	splash10-0006-0900000000-c22a777084b86bdcc0ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Senkyunolide 20V, Negative-QTOF	splash10-0007-1900000000-7420f09891f2bf426f6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Senkyunolide 40V, Negative-QTOF	splash10-004j-9700000000-45de4fd4ff3df8020719	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003895

KNApSAcK ID

Not Available

Chemspider ID

151725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Senkyunolide (HMDB0258235)

MOL for HMDB0258235 (Senkyunolide)

3D MOL for HMDB0258235 (Senkyunolide)

3D SDF for HMDB0258235 (Senkyunolide)

3D-SDF for HMDB0258235 (Senkyunolide)

PDB for HMDB0258235 (Senkyunolide)

3D PDB for HMDB0258235 (Senkyunolide)

SMILES for HMDB0258235 (Senkyunolide)

INCHI for HMDB0258235 (Senkyunolide)

Structure for HMDB0258235 (Senkyunolide)

3D Structure for HMDB0258235 (Senkyunolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra